1-(1-methyl-1H-pyrazol-4-yl)propan-2-one

• ChemBase ID: 246013
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1n(cc(c1)CC(=O)C)C
• Canonical SMILES: CC(=O)Cc1cnn(c1)C
• InChI: InChI=1S/C7H10N2O/c1-6(10)3-7-4-8-9(2)5-7/h4-5H,3H2,1-2H3
• InChIKey: BDBSPVDTFBEZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)propan-2-one
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)propan-2-one
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)propan-2-one

Database IDs

• MDL Number: MFCD16685780
• PubChem SID: 164301923
• PubChem CID: 62126421

CALCULATED PROPERTIES

• Acid pKa: 14.429023
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36838752
• LogD (pH = 7.4): 0.36847848
• Log P: 0.3684797
• Molar Refractivity: 49.8201 cm^3
• Polarizability: 14.499031 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.455

Product Information

• Purity: 95%